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Schrödinger Maestro 2021.3, 30.8.2021

Schrödinger Maestro 2021.3 has been installed on Puhti and set as the default module. The extended Maestro instructions have been appended with a section on how to speed up Quantum Espresso jobs. A bug in the script that generates the schrodinger.hosts file has also been fixed by setting the parallel HOST entry to use the large Slurm partition as intended.

Turbomole 7.5.1, 25.8.2021

Turbomole 7.5.1 is now available and the default module on Puhti. The most important change with this version is that the ricc2 module for performing 2nd order approximate coupled cluster calculations works appropriately, while older versions on Puhti have been recently reported to suffer from numerical instabilities. These issues do not apply to TM v7.5 installed on Mahti.

CP2K 8.2, 13.8.2021

CP2K version 8.2 has been installed on Mahti and is available with module load cp2k/8.2-omp. This requires that gcc/10.3.0 and openmpi/4.1.0 are first loaded. Version 7.1-elpa will remain the default module for now, but will be changed to 8.2-omp in the near future (despite the name, the ELPA diagonalization library is also linked to the new 8.2 version). The cp2k.psmp binary of version 8.2-omp has been tested and is roughly as efficient as 7.1-elpa.

A list of new features and changes is found on the CP2K website. Note that some keywords, such as MAP_CONSISTENT in the QS section, have been deprecated.

AMS 2021.102, 13.8.2021

AMS has been updated to version 2021.102 on both Mahti and Puhti and set as the default module. The AMS documentation has been updated accordingly to cover version 2021.102.

Molpro 2021.2, 10.8.2021

Molpro 2021.2 is now available and the default version on Puhti. List of recent changes are available on Molpro website. Our Molpro page also contains new scalability information and an example on how to use NVMe.

PyTorch 1.9, 2.7.2021

PyTorch 1.9.0 is now available in the pytorch/1.9 module on Puhti and Mahti. The module also includes the most recent versions of TorchVision, TorchAudio and TorchText. See the official release notes for more details.

Python Data 3.9, 22.6.2021

A new version of Python Data is now available with module load python-data/3.9-1 on Puhti. It includes the most recent versions of Scikit-learn, Pandas, JupyterLab and many other popular data analytics and machine learning packages for Python 3.9.

This is the first version of Python Data that has been installed using Singularity which should make loading times much faster. Thanks to wrapper scripts this change should be mostly invisible to users. If you still encounter any problems, don't hesitate to report them to CSC's service desk.

Last edited Tue Aug 31 2021